1-[(3Z)-4-ethenyl-5-methylhepta-1,3-dien-3-yl]-3,3-difluoropyrrolidine

C14H21F2N — CID 153362797

IUPAC1-[(3Z)-4-ethenyl-5-methylhepta-1,3-dien-3-yl]-3,3-difluoropyrrolidine
SMILESC=C/C(=C(\C=C)N1CCC(F)(F)C1)C(C)CC
InChIInChI=1S/C14H21F2N/c1-5-11(4)12(6-2)13(7-3)17-9-8-14(15,16)10-17/h6-7,11H,2-3,5,8-10H2,1,4H3/b13-12-
InChIKeyZKVDBDOHTVBFFX-SEYXRHQNSA-N
MW241.32 g/mol
LogP4.00
Rot. Bonds5

About 1-[(3Z)-4-ethenyl-5-methylhepta-1,3-dien-3-yl]-3,3-difluoropyrrolidine

1-[(3Z)-4-ethenyl-5-methylhepta-1,3-dien-3-yl]-3,3-difluoropyrrolidine (PubChem CID 153362797) has the molecular formula C14H21F2N and a molecular weight of 241.32 g/mol. Its IUPAC name is 1-[(3Z)-4-ethenyl-5-methylhepta-1,3-dien-3-yl]-3,3-difluoropyrrolidine.

Molecular Properties

Compound Name1-[(3Z)-4-ethenyl-5-methylhepta-1,3-dien-3-yl]-3,3-difluoropyrrolidine
PubChem CID153362797
Molecular FormulaC14H21F2N
Molecular Weight241.32 g/mol
Exact Mass241.16
IUPAC Name1-[(3Z)-4-ethenyl-5-methylhepta-1,3-dien-3-yl]-3,3-difluoropyrrolidine
SMILESC=C/C(=C(\C=C)N1CCC(F)(F)C1)C(C)CC
InChIInChI=1S/C14H21F2N/c1-5-11(4)12(6-2)13(7-3)17-9-8-14(15,16)10-17/h6-7,11H,2-3,5,8-10H2,1,4H3/b13-12-
InChIKeyZKVDBDOHTVBFFX-SEYXRHQNSA-N
XLogP4.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[5,6-Dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidine
CID 91378151
2-(2-Fluoropropan-2-yl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.1]octa-2,4-diene
CID 129236268
1-[(3E,5E)-6-fluoroocta-1,3,5-trien-4-yl]-3-methylpyrrolidine
CID 132150725
(2R)-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)pyrrolidine
CID 138526940
3,3-Difluoro-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine
CID 139317773
N-ethyl-4-methyl-N-propyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
CID 141799769
3,3-difluoro-1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine
CID 142482447
1-tert-butyl-3-[(2Z,4E)-1,5-difluorohexa-2,4-dien-2-yl]pyrrolidine
CID 142953906
ethane;1-[(3Z,5E)-3-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine
CID 143610971
6-fluoro-1,2-dimethyl-3-[(E)-prop-1-enyl]-3a,7a-dihydroindole
CID 143750107
(3Z,6Z)-3-(1,1-difluoroethyl)-1,8-dimethylcycloocta-1,3,6-triene;1-methyl-3-methylidenepyrrolidine
CID 144000470
3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-methylpyrrolidine
CID 144301362

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-4-ethenyl-5-methylhepta-1,3-dien-3-yl]-3,3-difluoropyrrolidine?
The IUPAC name of 1-[(3Z)-4-ethenyl-5-methylhepta-1,3-dien-3-yl]-3,3-difluoropyrrolidine (CID 153362797) is 1-[(3Z)-4-ethenyl-5-methylhepta-1,3-dien-3-yl]-3,3-difluoropyrrolidine.
What is the SMILES notation for 1-[(3Z)-4-ethenyl-5-methylhepta-1,3-dien-3-yl]-3,3-difluoropyrrolidine?
The canonical SMILES for 1-[(3Z)-4-ethenyl-5-methylhepta-1,3-dien-3-yl]-3,3-difluoropyrrolidine is C=C/C(=C(\C=C)N1CCC(F)(F)C1)C(C)CC.
What is the InChIKey of 1-[(3Z)-4-ethenyl-5-methylhepta-1,3-dien-3-yl]-3,3-difluoropyrrolidine?
The InChIKey is ZKVDBDOHTVBFFX-SEYXRHQNSA-N. The full InChI is InChI=1S/C14H21F2N/c1-5-11(4)12(6-2)13(7-3)17-9-8-14(15,16)10-17/h6-7,11H,2-3,5,8-10H2,1,4H3/b13-12-.
What are the key properties of 1-[(3Z)-4-ethenyl-5-methylhepta-1,3-dien-3-yl]-3,3-difluoropyrrolidine?
1-[(3Z)-4-ethenyl-5-methylhepta-1,3-dien-3-yl]-3,3-difluoropyrrolidine has a molecular weight of 241.32 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-4-ethenyl-5-methylhepta-1,3-dien-3-yl]-3,3-difluoropyrrolidine is sourced from PubChem (CID 153362797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).